MMsINC Database Search


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MMsINC code: MMs01209603

Type: Neutral
Formula: C₁₇H₂₂FN₃O₂S

SMILES:

S1CC(=O)N(CCC(=O)N2CCN(CC2)C)C1c1ccccc1F

InChI:

InChI=1/C17H22FN3O2S/c1-19-8-10-20(11-9-19)15(22)6-7-21-16(23)12-24-17(21)13-4-2-3-5-14(13)18/h2-5,17H,6-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6697 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -2.73668	SlogP: 1.6593	Reactive groups: 0

Topological Properties
Globularity: 0.0910598	Sterimol/B1: 3.85067	Sterimol/B2: 4.01394	Sterimol/B3: 5.26163
Sterimol/B4: 5.59962	Sterimol/L: 15.597

Surface and Volume Properties
Accessible surface: 587.45	Positive charged surface: 406.447	Negative charged surface: 181.003	Volume: 325.875
Hydrophobic surface: 481.157	Hydrophilic surface: 106.293

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01209604
COMGENEX-ZINC06777268